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# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack import *
class BigdftAtlab(AutotoolsPackage):
"""BigDFT-atlab: library for ATomic related operations."""
homepage = "https://bigdft.org/"
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('develop', branch='devel')
version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f')
version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41')
version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8')
version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909')
variant('mpi', default=True, description='Enable MPI support')
variant('openmp', default=True, description='Enable OpenMP support')
variant('openbabel', default=False, description='Enable detection of openbabel compilation')
depends_on('mpi', when='+mpi')
depends_on('openbabel', when='+openbabel')
for vers in ['1.8.1', '1.8.2', '1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-futile@{0}'.format(vers), when='@{0}'.format(vers))
phases = ['autoreconf', 'configure', 'build', 'install']
build_directory = "atlab"
def autoreconf(self, spec, prefix):
autoreconf = which('autoreconf')
with working_dir(self.build_directory):
autoreconf('-fi')
def configure_args(self):
spec = self.spec
prefix = self.prefix
openmp_flag = []
if '+openmp' in spec:
openmp_flag.append(self.compiler.openmp_flag)
args = [
"FCFLAGS=%s" % " ".join(openmp_flag),
"--with-futile-libs=%s" % spec['bigdft-futile'].prefix.lib,
"--with-futile-incs=%s" % spec['bigdft-futile'].prefix.include,
"--with-moduledir=%s" % prefix.include,
"--prefix=%s" % prefix,
"--without-etsf-io",
]
if '+mpi' in spec:
args.append("CC=%s" % spec['mpi'].mpicc)
args.append("CXX=%s" % spec['mpi'].mpicxx)
args.append("FC=%s" % spec['mpi'].mpifc)
args.append("F90=%s" % spec['mpi'].mpifc)
args.append("F77=%s" % spec['mpi'].mpif77)
else:
args.append("--disable-mpi")
if '+openmp' in spec:
args.append("--with-openmp")
else:
args.append("--without-openmp")
if '+openbabel' in spec:
args.append("--enable-openbabel")
args.append("--with-openbabel-libs=%s" % spec['openbabel'].prefix.lib)
args.append("--with-openbabel-incs=%s" % spec['openbabel'].prefix.include)
return args
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries(
'libatlab-*', root=self.prefix, shared=shared, recursive=True
)
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